butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one

C25H42N6O3 — CID 145229102

IUPACbutane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCCCC.CNc1c(C)c(OCCCC(=O)N2CCN(C)CC2)nn1-c1ccccc1.NC=O
InChIInChI=1S/C20H29N5O2.C4H10.CH3NO/c1-16-19(21-2)25(17-8-5-4-6-9-17)22-20(16)27-15-7-10-18(26)24-13-11-23(3)12-14-24;1-3-4-2;2-1-3/h4-6,8-9,21H,7,10-15H2,1-3H3;3-4H2,1-2H3;1H,(H2,2,3)
InChIKeyBKZFFFBUURFHQY-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.06
Rot. Bonds8

About butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one

butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 145229102) has the molecular formula C25H42N6O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Namebutane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID145229102
Molecular FormulaC25H42N6O3
Molecular Weight474.65 g/mol
Exact Mass474.33
IUPAC Namebutane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCCCC.CNc1c(C)c(OCCCC(=O)N2CCN(C)CC2)nn1-c1ccccc1.NC=O
InChIInChI=1S/C20H29N5O2.C4H10.CH3NO/c1-16-19(21-2)25(17-8-5-4-6-9-17)22-20(16)27-15-7-10-18(26)24-13-11-23(3)12-14-24;1-3-4-2;2-1-3/h4-6,8-9,21H,7,10-15H2,1-3H3;3-4H2,1-2H3;1H,(H2,2,3)
InChIKeyBKZFFFBUURFHQY-UHFFFAOYSA-N
XLogP3.06
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxybutanal
CID 145228971
ethane;1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 90907944
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
phenyl N-[3-(2-fluoroethoxy)-4-methyl-1-phenylpyrazol-5-yl]carbamate
CID 118128540
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]benzamide
CID 142630847
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea;spiro[1,2-dihydroindene-3,1'-cyclopropane]-2-ol
CID 144629233
butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 144629265

Frequently Asked Questions

What is the IUPAC name of butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one (CID 145229102) is butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one is CCCC.CNc1c(C)c(OCCCC(=O)N2CCN(C)CC2)nn1-c1ccccc1.NC=O.
What is the InChIKey of butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is BKZFFFBUURFHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2.C4H10.CH3NO/c1-16-19(21-2)25(17-8-5-4-6-9-17)22-20(16)27-15-7-10-18(26)24-13-11-23(3)12-14-24;1-3-4-2;2-1-3/h4-6,8-9,21H,7,10-15H2,1-3H3;3-4H2,1-2H3;1H,(H2,2,3).
What are the key properties of butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one?
butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 474.65 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butane;formamide;4-[4-methyl-5-(methylamino)-1-phenylpyrazol-3-yl]oxy-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 145229102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).